U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrNi3 by Materials Project
Abstract
Ni3Cr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Ni atoms to form CrCr6Ni6 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with twelve equivalent NiCr3Ni9 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with twelve equivalent NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with twelve NiCr3Ni9 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, and faces with eighteen NiCr3Ni9 cuboctahedra. All Ni–Nimore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226338
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CrNi3; Cr-Ni
- OSTI Identifier:
- 1676521
- DOI:
- https://doi.org/10.17188/1676521
Citation Formats
The Materials Project. Materials Data on CrNi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676521.
The Materials Project. Materials Data on CrNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1676521
The Materials Project. 2020.
"Materials Data on CrNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1676521. https://www.osti.gov/servlets/purl/1676521. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676521,
title = {Materials Data on CrNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Cr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Ni atoms to form CrCr6Ni6 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with twelve equivalent NiCr3Ni9 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with twelve equivalent NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with twelve NiCr3Ni9 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, and faces with eighteen NiCr3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with seventeen NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with sixteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with fifteen NiCr3Ni9 cuboctahedra. All Ni–Cr bond lengths are 2.49 Å. There are six shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent CrCr6Ni6 cuboctahedra, corners with sixteen NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with eighteen NiCr3Ni9 cuboctahedra, and faces with thirty-four NiCr3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. In the fifth Ni site, Ni is bonded to three equivalent Cr and nine Ni atoms to form NiCr3Ni9 cuboctahedra that share corners with seventeen NiCr3Ni9 cuboctahedra, edges with six equivalent CrCr6Ni6 cuboctahedra, edges with sixteen NiCr3Ni9 cuboctahedra, faces with six equivalent CrCr6Ni6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Cr bond lengths are 2.49 Å. All Ni–Ni bond lengths are 2.50 Å.},
doi = {10.17188/1676521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}